PC-Compounds ::= {
{
id {
id cid 56282632
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
19,
21,
17,
27,
14,
15,
24,
28,
25,
29,
10,
14,
18,
11,
15,
38,
16,
19,
15,
30,
31,
12,
32,
33,
17,
34,
35,
14,
16,
36,
37,
21,
39,
40,
41,
42,
43,
20,
22,
23,
44,
24,
45,
26,
46,
25,
26,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 31928, 10, -4 },
{ 49116, 10, -4 },
{ 21537, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 33292, 10, -4 },
{ 35549, 10, -4 },
{ 37891, 10, -4 },
{ 3736, 10, -3 },
{ 29672, 10, -4 },
{ 33739, 10, -4 },
{ 35103, 10, -4 },
{ 3917, 10, -3 },
{ 31482, 10, -4 },
{ 40981, 10, -4 },
{ 27861, 10, -4 },
{ 23347, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2605, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 425, 10, -2 },
{ 41667, 10, -4 },
{ 24531, 10, -4 },
{ 25365, 10, -4 },
{ 38879, 10, -4 },
{ 38046, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 41715, 10, -4 },
{ 22721, 10, -4 },
{ 23554, 10, -4 },
{ 22699, 10, -4 },
{ 17181, 10, -4 },
{ 23995, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31066, 10, -4 },
{ 22406, 10, -4 },
{ 21035, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -26426, 10, -4 },
{ 69213, 10, -4 },
{ 1356, 10, -4 },
{ 24581, 10, -4 },
{ -62303, 10, -4 },
{ -72303, 10, -4 },
{ 8401, 10, -4 },
{ 34762, 10, -4 },
{ -26426, 10, -4 },
{ 17536, 10, -4 },
{ 42852, 10, -4 },
{ 51988, 10, -4 },
{ -8825, 10, -4 },
{ 311, 10, -4 },
{ 25626, 10, -4 },
{ -16915, 10, -4 },
{ 60078, 10, -4 },
{ 7356, 10, -4 },
{ -32303, 10, -4 },
{ -42303, 10, -4 },
{ -16915, 10, -4 },
{ -47303, 10, -4 },
{ -47303, 10, -4 },
{ -57303, 10, -4 },
{ -62303, 10, -4 },
{ -57303, 10, -4 },
{ 77303, 10, -4 },
{ -57303, 10, -4 },
{ -77303, 10, -4 },
{ 14069, 10, -4 },
{ 21996, 10, -4 },
{ 46319, 10, -4 },
{ 38392, 10, -4 },
{ 48521, 10, -4 },
{ 56448, 10, -4 },
{ -5358, 10, -4 },
{ -13285, 10, -4 },
{ 3541, 10, -3 },
{ 63545, 10, -4 },
{ 55618, 10, -4 },
{ 13522, 10, -4 },
{ 6708, 10, -4 },
{ 119, 10, -3 },
{ -11899, 10, -4 },
{ -44203, 10, -4 },
{ -44203, 10, -4 },
{ -60403, 10, -4 },
{ 80948, 10, -4 },
{ 82319, 10, -4 },
{ 73659, 10, -4 },
{ -51934, 10, -4 },
{ -54203, 10, -4 },
{ -62673, 10, -4 },
{ -82673, 10, -4 },
{ -80403, 10, -4 },
{ -71934, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
16,
20,
20,
22,
23,
24,
25
},
aid2 {
19,
21,
16,
19,
21,
22,
23,
24,
26,
25,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 524, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000000001600000003000
0000000000000001C000001E04100000000C0CE5DE06B28793C81408AC032572540082F8A0612A
380888B5BEAC980D66BAA4F53B94302A66D611AAA807B0D0120E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(3-methoxypro
pylamino)-2-oxo-ethyl]-N-methyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(3-methoxypro
pylamino)-2-oxoethyl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(
3-methoxypropylamino)-2-oxoethyl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(3-metho
xypropylamino)-2-oxoethyl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(3-metho
xypropylamino)-2-oxidanylidene-ethyl]-N-methyl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-keto-2-(3-met
hoxypropylamino)ethyl]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H27N3O5S/c1-23(12-18(24)21-8-5-9-26-2)19(25)11
-15-13-29-20(22-15)14-6-7-16(27-3)17(10-14)28-4/h6-7,10,13H,5,8-9,11-12H2,1-4H
3,(H,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGNANYWNUJUYRZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.16714214"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC(=O)NCCCOC)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC(=O)NCCCOC)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.16714214"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}